deepmodeling / deepmd-kit

A deep learning package for many-body potential energy representation and molecular dynamics
https://docs.deepmodeling.com/projects/deepmd/
GNU Lesser General Public License v3.0
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[BUG] _Mismatch between header and data in `lcurve.out` #3765

Closed thangckt closed 3 months ago

thangckt commented 3 months ago

Bug summary

It is seemly that nan values are not printed in lcurve.out My lcurve.out like this

#  step      rmse_val    rmse_trn    rmse_e_val  rmse_e_trn    rmse_f_val  rmse_f_trn         lr
# If there is no available reference data, rmse_*_{val,trn} will print nan
      0      8.14e+00      2.00e-01      2.57e-01    1.0e-03
   1000      3.23e-01      1.84e-03      1.59e-01    3.2e-06

DeePMD-kit Version

v3.0.0a1.dev146+g6c715d14

Backend and its version

Pytorch 2.3.0

How did you download the software?

Offline packages

Input Files, Running Commands, Error Log, etc.

.

Steps to Reproduce

.

Further Information, Files, and Links

No response

njzjz commented 3 months ago

The header is wrong when there's no validation data.